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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C6H10 (2,4-Hexadiene, (Z,Z)-)

Other names
2,4-Hexadiene, (Z,Z)-; (Z),(Z)-2,4-Hexadiene; (Z),(Z)-CH3CH=CHCH=CHCH3; cis,cis-2,4-Hexadiene; (2Z,4Z)-hexa-2,4-diene;
INChI
InChI=1/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3-,6-4-

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies		 Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   173  
Energy 298.15K   165  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K  160 
Entropy (298.15K) entropy  156 
Entropy at any temperature   156  
Integrated Heat Capacity integrated heat capacity  155 
Heat Capacity (Cp) Heat capacity  155 
Nuclear Repulsion Energy   166  
HOMO-LUMO Energies HOMO energies   159  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  143  
Internal Coordinates bond lengths bond angles  143 
Products of moments of inertia moments of inertia  159 
Rotational Constants rotational constants  162 
Point Group  164 
Vibrations Vibrational Frequencies vibrations  161 
Vibrational Intensities  161 
Zero-point energies  161 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole  146 
Quadrupole quadrupole  141 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1